Crystallography Open Database

Information card for entry 4115312

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Structure parameters

Formula	C22 H28 N2 O6
Calculated formula	C22 H28 N2 O6
SMILES	[C@]12(CC[C@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC.c1ccccc1
Title of publication	The Bicyclic N,N'-Diacylaminal: A New Motif for Molecular Self-Assembly
Authors of publication	Robert B. Grossman; Kazuyuki Hattori; Sean Parkin; Brian O. Patrick; Melissa A. Varner
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13686 - 13687
a	8.9703 ± 0.0004 Å
b	9.8733 ± 0.0004 Å
c	23.6934 ± 0.001 Å
α	90°
β	90.215 ± 0.002°
γ	90°
Cell volume	2098.43 ± 0.15 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115312.cif
178924	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/53.	4115312.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115312.cif
68766	2012-11-20	cif/ Adding structures of 4115312 via cif-deposit CGI script.	4115312.cif